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Insights into mechanistic photodissociation of chloroacetone from a combination of electronic structure calculation and molecular dynamics simulation
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10.1063/1.3660356
/content/aip/journal/jcp/135/19/10.1063/1.3660356
http://aip.metastore.ingenta.com/content/aip/journal/jcp/135/19/10.1063/1.3660356
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

The stationary and intersection structures on the S0 and S1 potential energy surfaces of chloroacetone along with the key bond parameters (bond length in Å, bond angle, and dihedral angle in degree) and the atom-labeling scheme illustrated in the S0-gauche structure.

Image of FIG. 2.
FIG. 2.

Schematic potential energy profiles for the β-C–Cl (a) and α-C–C (b) bond cleavages of chloroacetone on the S0 and S1 states along with the CASPT2//CAS(10,8) relative energies (kcal/mol).

Image of FIG. 3.
FIG. 3.

The selected bond parameters (a–f) and the CAS(10,8) energies (g) are plotted as a function of time for one representative of trajectories starting from the S1 FC geometry.

Image of FIG. 4.
FIG. 4.

The C3–Cl5 distance (a), the C2–O1 distance (b), and the CAS(10,8) energies (c) are plotted as a function of time for one representative of trajectories that starts from the TSC3–Cl5 structure.

Image of FIG. 5.
FIG. 5.

The C2–C3 distance (a), the C2–O1 distance (b), and the CAS(10,8) energies (c) are plotted as a function of time for one representative of trajectories that starts from the TSC2–C3 structure.

Image of FIG. 6.
FIG. 6.

The C2–C4 distance (a), the C–O distance (b), and the CAS(10,8) energies (c) are plotted as a function of time for one representative of trajectories that starts from the TSC2–C4 structure.

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/content/aip/journal/jcp/135/19/10.1063/1.3660356
2011-11-17
2014-04-18
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Insights into mechanistic photodissociation of chloroacetone from a combination of electronic structure calculation and molecular dynamics simulation
http://aip.metastore.ingenta.com/content/aip/journal/jcp/135/19/10.1063/1.3660356
10.1063/1.3660356
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